65389147 -OEChem-05042413443D 51 53 0 1 0 0 0 0 0999 V2000 -0.2374 2.5406 1.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1627 0.8012 -0.1169 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1298 2.2950 1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 -2.1514 -1.0422 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9989 0.9926 -0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -0.6415 -1.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -4.6504 1.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 1.3398 0.3030 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2089 -0.7978 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 -2.2011 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -0.1100 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -3.4254 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -3.4715 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 0.9451 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -3.0396 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 1.5634 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -0.1159 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 1.6240 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 1.4329 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -0.6885 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 0.8533 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 1.7239 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 2.1371 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -0.2062 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -4.6872 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 2.3371 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 2.7502 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 2.8502 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -0.3274 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -0.7852 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -2.1788 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -1.3286 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -3.3985 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -4.3474 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -3.5078 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -2.5588 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -2.7362 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -3.0386 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -4.0778 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 2.2624 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -1.5199 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -4.6377 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 1.3191 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 2.0821 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 -0.6840 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -4.7332 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -3.8161 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 -5.5840 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 2.4126 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 3.1528 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 3.3278 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 42 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 65389147 > 1 > 1 9 23 16 6 2 11 20 17 3 8 5 15 13 14 19 7 4 21 18 10 12 22 24 > 36 1 -0.57 10 0.27 11 0.45 13 0.27 14 0.09 15 0.27 16 0.54 17 0.18 18 0.12 19 -0.15 2 -0.52 20 -0.15 21 0.13 22 -0.15 23 -0.15 24 -0.15 25 0.27 26 -0.15 27 -0.15 28 -0.15 3 -0.52 4 -0.81 40 0.15 41 0.15 42 0.36 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.24 50 0.15 51 0.15 6 -0.63 7 -0.9 8 0.91 9 0.33 > 8 > 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 7 cation 1 7 donor 6 14 17 19 20 21 24 rings 6 18 22 23 26 27 28 rings 6 5 6 11 14 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03E5C25B00000001 > 95.4311 > 50.856 > 1100329 8 18408882906636450418 11421498 54 11599189645894215844 12160290 23 17545288219007032556 12553582 1 17979629044346253407 12597179 24 18338800125327668146 12644460 14 18201445744009311681 12788726 201 16249383490514244662 13140716 1 18411979131279592639 133893 2 17907817844070809702 13692114 37 18341043137739142182 14178342 30 18264488562696756375 14790565 3 18057039335676821208 14955137 171 17912934885050178542 15475509 35 17970082058455524219 15664445 248 17983582896686457918 15927050 60 18410293657069003103 17868525 174 17832984945225017153 20567600 347 18269545199667134638 20587220 46 14947133218783169480 20600515 1 16909475395392633260 20691752 17 18334849515598101740 21120745 212 17041769686503022374 21421861 104 18341046294571220720 23366157 5 18338235968773403356 23419403 2 17124287317123688334 23558518 356 18266176312961503335 23559900 14 17896336748127939741 25147074 1 17988625403282471965 3380486 145 16253334709996940886 3411729 13 18273211988977775148 34934 24 17918269891804529781 350125 39 18129668491435918316 3759504 43 18193552505148391188 4058900 60 18408610257469353828 4340502 62 18335703875162037717 5104073 3 18201730505606669249 58260988 114 17026812351609817826 59755656 215 18131358496921836660 653340 110 18191032411459919003 7097593 13 17907010673623744587 79837 15 18191863637596171936 9841814 1 18195526991460236582 9981440 41 18058157517906253570 > 533.71 9.1 5.57 1.72 7.68 8.24 -0.04 -9.6 0.94 -1.59 3.15 -0.68 1 1.3 > 1138.216 > 297.1 > 2 5 10 $$$$